Ignore:
Timestamp:
Nov 4, 2016, 9:37:49 AM (8 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
e47ac7
Parents:
6829d2
git-author:
Frederik Heber <heber@…> (10/20/16 14:27:51)
git-committer:
Frederik Heber <heber@…> (11/04/16 09:37:49)
Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

  • TESTS: added way how to create .dat files for all fitting regression tests.
  • TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
  • TESTFIX: needed to slightly modify fitted potential values and charges.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat

    r6829d2 r16c6f7  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       0.9602878094    0.959141        0.2651398182    0.263622
    3 2       7.395871639     7.387874        1.433394909     1.432532
    4 3       28.3257699      28.172404       4.151794672     4.151946
    5 4       64.51546359     64.29898        8.94709754      8.948507
    6 5       114.1473937     113.813134      13.35359049     13.358174
    7 6       148.7052479     148.397479      17.10671544     17.113817
     21       1.124501228     1.088248        0.2901382446    0.289737
     32       8.423694372     8.368807        1.500214338     1.497625
     43       34.34836745     34.283918       4.755965471     4.75207
     54       80.42501354     79.688293       10.64145446     10.540194
     65       138.1046276     137.011423      16.6987474      16.597004
     76       183.4683576     182.216212      20.61808944     20.518494
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